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NCID-ZINC04984585

 MMsINC code: MMs02424432
Type: Neutral
Formula: C14H22O2
SMILES:   O=C1CCC2(C(CC(CC2)C(=O)C)C1C)C
InChI:   InChI=1/C14H22O2/c1-9-12-8-11(10(2)15)4-6-14(12,3)7-5-13(9)16/h9,11-12H,4-8H2,1-3H3/t9-,11+,12+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.328 g/mol  logS: -2.38223  SlogP: 2.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256154  Sterimol/B1: 2.16345  Sterimol/B2: 2.86474  Sterimol/B3: 4.6199
  Sterimol/B4: 6.14666  Sterimol/L: 11.2823 
 
 Surface and Volume Properties
  Accessible surface: 415.449  Positive charged surface: 275.455  Negative charged surface: 139.995  Volume: 232.125
  Hydrophobic surface: 322.516  Hydrophilic surface: 92.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.